(1S,12S,14R)-9-methoxy-4-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

C31H40N2O4 — CID 25271323

IUPAC(1S,12S,14R)-9-methoxy-4-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCOc1ccc(CN3CCCCC3)cc1)C2
InChIInChI=1S/C31H40N2O4/c1-35-27-11-8-24-22-33(18-14-31-13-12-25(34)20-28(31)37-30(27)29(24)31)17-5-19-36-26-9-6-23(7-10-26)21-32-15-3-2-4-16-32/h6-13,25,28,34H,2-5,14-22H2,1H3/t25-,28-,31-/m0/s1
InChIKeyJJKLLEHFPKRJTB-HOMRVSDPSA-N
MW504.67 g/mol
LogP4.68
Rot. Bonds8

About (1S,12S,14R)-9-methoxy-4-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

(1S,12S,14R)-9-methoxy-4-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (PubChem CID 25271323) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is (1S,12S,14R)-9-methoxy-4-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.

Molecular Properties

Compound Name(1S,12S,14R)-9-methoxy-4-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
PubChem CID25271323
Molecular FormulaC31H40N2O4
Molecular Weight504.67 g/mol
Exact Mass504.30
IUPAC Name(1S,12S,14R)-9-methoxy-4-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCOc1ccc(CN3CCCCC3)cc1)C2
InChIInChI=1S/C31H40N2O4/c1-35-27-11-8-24-22-33(18-14-31-13-12-25(34)20-28(31)37-30(27)29(24)31)17-5-19-36-26-9-6-23(7-10-26)21-32-15-3-2-4-16-32/h6-13,25,28,34H,2-5,14-22H2,1H3/t25-,28-,31-/m0/s1
InChIKeyJJKLLEHFPKRJTB-HOMRVSDPSA-N
XLogP4.68
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,12S,14R)-9-methoxy-4-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12S,14R)-9-methoxy-4-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The IUPAC name of (1S,12S,14R)-9-methoxy-4-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (CID 25271323) is (1S,12S,14R)-9-methoxy-4-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.
What is the SMILES notation for (1S,12S,14R)-9-methoxy-4-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The canonical SMILES for (1S,12S,14R)-9-methoxy-4-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCOc1ccc(CN3CCCCC3)cc1)C2.
What is the InChIKey of (1S,12S,14R)-9-methoxy-4-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The InChIKey is JJKLLEHFPKRJTB-HOMRVSDPSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-35-27-11-8-24-22-33(18-14-31-13-12-25(34)20-28(31)37-30(27)29(24)31)17-5-19-36-26-9-6-23(7-10-26)21-32-15-3-2-4-16-32/h6-13,25,28,34H,2-5,14-22H2,1H3/t25-,28-,31-/m0/s1.
What are the key properties of (1S,12S,14R)-9-methoxy-4-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
(1S,12S,14R)-9-methoxy-4-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol has a molecular weight of 504.67 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,14R)-9-methoxy-4-[3-[4-(piperidin-1-ylmethyl)phenoxy]propyl]-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is sourced from PubChem (CID 25271323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).